1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 864191
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C22H25FN2O2/c23-19-7-4-16(5-8-19)12-24-13-18-6-9-20(15-24)25(14-18)22(27)11-17-2-1-3-21(26)10-17/h1-5,7-8,10,18,20,26H,6,9,11-15H2/t18-,20+/m0/s1
• InChIKey: GCIFVZWLXSGQQD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91095
• LogD (pH = 7.4): 2.6477685
• Log P: 3.0688736
• Molar Refractivity: 103.6626 cm^3
• Polarizability: 39.865486 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.82
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4